44149590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 44 44 45 45 46 46 46 47 47 47 48 48 48 48 49 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 55 55 56 57 58 58 58 59 59 59 60 60 60 61 61 61 42 161 43 162 42 43 21 24 25 7 8 62 63 9 64 65 10 66 67 11 68 69 12 70 71 13 72 73 14 74 75 15 76 77 16 78 79 17 80 81 18 82 83 19 84 85 20 86 87 21 88 89 22 90 91 92 93 23 94 95 96 97 98 99 100 101 102 103 104 28 30 105 106 29 31 107 108 32 109 110 33 111 112 34 113 114 35 115 116 36 117 118 37 119 120 38 121 122 39 123 124 40 125 126 41 127 128 42 129 130 43 131 132 44 133 45 134 46 135 47 136 54 137 138 55 139 140 50 52 141 142 51 53 143 144 56 145 146 57 147 148 58 149 150 59 151 152 56 153 57 154 155 156 60 157 158 61 159 160 163 164 165 166 167 168 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 40 36 133 44 46 135 1 1 41 37 134 45 47 136 1 1 54 46 153 56 50 155 1 1 55 47 154 57 51 156 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 4.001 4.001 4.8671 4.8671 1.403 9.1972 8.3312 10.0632 7.4651 10.9292 6.5991 11.7953 5.7331 12.6613 4.8671 13.5273 4.001 14.3933 3.135 15.2594 2.269 16.1254 16.9914 0.5369 1.403 8.3312 8.3312 9.1972 9.1972 7.4651 7.4651 10.0632 10.0632 6.5991 6.5991 10.9292 10.9292 5.7331 5.7331 11.7953 11.7953 4.8671 4.8671 12.6613 12.6613 12.6613 12.6613 12.6613 12.6613 12.6613 12.6613 11.7953 11.7953 13.5273 13.5273 13.5273 13.5273 11.7953 11.7953 10.9292 10.9292 9.5957 8.7987 7.9326 8.7297 9.6647 10.4617 7.8637 7.0666 11.3278 10.5307 6.2006 6.9976 11.3967 12.1938 6.1316 5.3346 13.0598 12.2628 4.4685 5.2656 13.1288 13.9258 4.3996 3.6025 14.7919 13.9948 2.7365 3.5335 14.8608 15.6579 2.6675 1.8705 16.5239 15.7269 16.6814 17.5284 17.3014 0.8469 0 0.2269 0.783 1.403 2.023 7.9326 8.7297 7.9326 8.7297 9.5957 8.7987 9.5957 8.7987 7.8637 7.0666 7.8637 7.0666 9.6647 10.4617 9.6647 10.4617 6.2006 6.9976 6.2006 6.9976 11.3278 10.5307 11.3278 10.5307 6.1316 5.3346 6.1316 5.3346 11.7953 11.7953 13.1982 13.1982 12.4492 12.0507 12.4492 12.0507 13.2719 12.8733 13.2719 12.8733 12.0507 12.4492 12.0507 12.4492 11.1847 11.5832 11.1847 11.5832 14.0643 14.0643 14.0643 14.0643 12.4058 12.0073 12.4058 12.0073 3.4641 3.4641 11.2392 10.3923 10.6192 11.2392 10.3923 10.6192 1.5 11.5369 0 10.0369 21.6939 22.1939 21.6939 21.6939 22.1939 22.1939 21.6939 21.6939 22.1939 22.1939 21.6939 21.6939 22.1939 22.1939 21.6939 21.6939 22.1939 22.1939 21.6939 22.1939 20.6939 1 11.0369 1.5 11.5369 1.5 11.5369 1 11.0369 1 11.0369 1.5 11.5369 1.5 11.5369 1 11.0369 1 11.0369 1.5 11.5369 2.5 12.5369 5.5 15.5369 4.5 14.5369 6 16.0369 3 13.0369 4 14.0369 7 17.0369 7.5 17.5369 22.6688 22.6688 21.2189 21.2189 21.2189 21.2189 22.6688 22.6688 22.6688 22.6688 21.2189 21.2189 21.2189 21.2189 22.6688 22.6688 22.6688 22.6688 21.2189 21.2189 21.2189 21.2189 22.6688 22.6688 22.6688 22.6688 21.2189 21.2189 21.2189 21.2189 22.6688 22.6688 22.6688 22.6688 21.1569 21.3839 22.2308 22.7308 22.5039 21.6569 20.6939 20.0739 20.6939 0.5251 0.5251 10.562 10.562 1.975 1.975 12.0119 12.0119 1.975 1.975 12.0119 12.0119 0.5251 0.5251 10.562 10.562 0.5251 0.5251 10.562 10.562 1.975 1.975 12.0119 12.0119 1.975 1.975 12.0119 12.0119 0.38 10.4169 1.19 11.2269 3.0826 2.3923 13.1195 12.4293 5.3923 6.0826 15.4293 16.1195 4.6077 3.9174 14.6446 13.9543 6.1077 5.4174 16.1446 15.4543 2.69 12.7269 4.31 14.3469 6.8923 7.5826 16.9293 17.6195 1.19 11.2269 8.0369 7.81 6.9631 18.0739 17.8469 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 443 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3800000000000000000000000000000000000000000000000000000000000000001E00000800000800C18004020803000200880020D2080000000020000008080108000800001200810004400004800008000398C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-1-octadecanamine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyloctadecan-1-amine;(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl(stearyl)amine;(9Z,12Z)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H43N.2C18H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-20H2,1-3H3;2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;2*7-6-,10-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DLJWDNNNSMJVKO-BNIFLCCKSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 857.82001089 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C56H107NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 858.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCN(C)C.CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 857.82001089 61 0 0 0 4 4 0 0 3 1